Abstract
We present two range-separated (screened and long-range-corrected) extensions to our recent work on local hybrids of generalized gradient approximation exchange. Our screened local hybrid improves over HSE06 for thermochemistry and barrier heights. The long-range-corrected (LC) local hybrid improves over LC-omegaPBE for heats of formation and nonhydrogen transfer reaction barriers but does not reach the accuracy of LC-omegaPBE for hydrogen transfer barrier heights.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.